Navigation

HEAS Data Platform · Materials Science Database

Ho2ZnAu2

Alexandria ALEX

Alex-ID: agm003405643 · Space group: Cmc2_1 (#36)

Basic Information

Formula
Ho2ZnAu2
Alex-ID
agm003405643
Elements
3
Sites
10
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
222.93
ų
Cell a
3.8891
Å
Cell b
6.4617
Å
Cell c
9.0817
Å
α angle
90.00
°
β angle
102.36
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho2ZnAu2
Ho
4.00 · 40.0%
Zn
2.00 · 20.0%
Au
4.00 · 40.0%

Energy & Stability

Energy above hull
0.1361
eV/atom
Formation energy
-0.6314
eV/atom
Corrected total energy
-40.2943
eV
Raw total energy
-40.2943
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0257
eV
DOS at Fermi level
7.2897
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_2079_spg36

Decomposition

HoZnAu HoAu

Computed at

2022-02-12 04:13:49.405772

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003405643).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm003405643
data_agm003405643
_cell_length_a     3.88911
_cell_length_b     6.46165
_cell_length_c     9.08174
_cell_angle_alpha  90.00000
_cell_angle_beta   102.36374
_cell_angle_gamma  90.00000
_cell_volume       222.93208
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Ho1 Ho 0.99745 0.79999 0.99489 1.00000
  Ho2 Ho 0.79083 0.37914 0.58167 1.00000
  Ho3 Ho 0.20917 0.87914 0.41833 1.00000
  Ho4 Ho 0.00255 0.29999 0.00511 1.00000
  Zn1 Zn 0.39189 0.08167 0.78379 1.00000
  Zn2 Zn 0.60811 0.58167 0.21621 1.00000
  Au1 Au 0.41009 0.52934 0.82017 1.00000
  Au2 Au 0.82981 0.84422 0.65962 1.00000
  Au3 Au 0.17019 0.34422 0.34038 1.00000
  Au4 Au 0.58991 0.02934 0.17983 1.00000
Get direct link